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PDB: 90 results

5MX9
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BU of 5mx9 by Molmil
High resolution crystal structure of the MCR-2 catalytic domain
Descriptor: GLYCEROL, Phosphatidylethanolamine transferase Mcr-2, ZINC ION
Authors:Hinchliffe, P, Coates, K, Walsh, T.R, Spencer, J.
Deposit date:2017-01-22
Release date:2017-08-09
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.12 Å)
Cite:1.12 angstrom resolution crystal structure of the catalytic domain of the plasmid-mediated colistin resistance determinant MCR-2.
Acta Crystallogr F Struct Biol Commun, 73, 2017
5NE2
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BU of 5ne2 by Molmil
L2 class A serine-beta-lactamase
Descriptor: Beta-lactamase, D-GLUTAMIC ACID
Authors:Hinchliffe, P, Calvopina, K, Spencer, J.
Deposit date:2017-03-09
Release date:2017-09-13
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.19 Å)
Cite:Structural/mechanistic insights into the efficacy of nonclassical beta-lactamase inhibitors against extensively drug resistant Stenotrophomonas maltophilia clinical isolates.
Mol. Microbiol., 106, 2017
5NDE
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BU of 5nde by Molmil
Crystal structure of metallo-beta-lactamase SPM-1 in space group P4222
Descriptor: Beta-lactamase IMP-1, CHLORIDE ION, GLYCEROL, ...
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2017-03-08
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Cyclobutanone Mimics of Intermediates in Metallo-beta-Lactamase Catalysis.
Chemistry, 24, 2018
5NE1
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BU of 5ne1 by Molmil
L2 class A serine-beta-lactamase in complex with cyclic boronate 2
Descriptor: (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, Beta-lactamase, TRIETHYLENE GLYCOL
Authors:Hinchliffe, P, Calvopina, K, Spencer, J.
Deposit date:2017-03-09
Release date:2017-09-13
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Structural/mechanistic insights into the efficacy of nonclassical beta-lactamase inhibitors against extensively drug resistant Stenotrophomonas maltophilia clinical isolates.
Mol. Microbiol., 106, 2017
5NDB
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BU of 5ndb by Molmil
Crystal structure of metallo-beta-lactamase SPM-1 complexed with cyclobutanone inhibitor
Descriptor: (1~{S},4~{R},5~{S})-7,7-bis(chloranyl)-6,6-bis(oxidanyl)-2$l^{4}-thiabicyclo[3.2.0]hept-2-ene-4-carboxylic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-lactamase IMP-1, ...
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2017-03-08
Release date:2018-01-17
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Cyclobutanone Mimics of Intermediates in Metallo-beta-Lactamase Catalysis.
Chemistry, 24, 2018
5NE3
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BU of 5ne3 by Molmil
L2 class A serine-beta-lactamase complexed with avibactam
Descriptor: (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase
Authors:Hinchliffe, P, Calvopina, K, Spencer, J.
Deposit date:2017-03-09
Release date:2017-09-13
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structural/mechanistic insights into the efficacy of nonclassical beta-lactamase inhibitors against extensively drug resistant Stenotrophomonas maltophilia clinical isolates.
Mol. Microbiol., 106, 2017
5LS3
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BU of 5ls3 by Molmil
Crystal structure of metallo-beta-lactamase SPM-1 with Y58C mutation
Descriptor: Beta-lactamase IMP-1, ZINC ION
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2016-08-22
Release date:2017-03-15
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.754 Å)
Cite:(19) F-NMR Reveals the Role of Mobile Loops in Product and Inhibitor Binding by the Sao Paulo Metallo-beta-Lactamase.
Angew. Chem. Int. Ed. Engl., 56, 2017
5LRM
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BU of 5lrm by Molmil
Structure of di-zinc MCR-1 in P41212 space group
Descriptor: GLYCEROL, ZINC ION, phosphatidylethanolamine transferase Mcr-1
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2016-08-19
Release date:2016-12-07
Last modified:2024-05-01
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1.
Sci Rep, 7, 2017
5LRN
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BU of 5lrn by Molmil
Structure of mono-zinc MCR-1 in P21 space group
Descriptor: GLYCEROL, Phosphatidylethanolamine transferase Mcr-1, ZINC ION
Authors:Hinchliffe, P, Paterson, N.G, Spencer, J.
Deposit date:2016-08-19
Release date:2016-12-07
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Insights into the Mechanistic Basis of Plasmid-Mediated Colistin Resistance from Crystal Structures of the Catalytic Domain of MCR-1.
Sci Rep, 7, 2017
7BH4
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BU of 7bh4 by Molmil
XFEL structure of apo CTX-M-15 after mixing for 0.7 sec with ertapenem using a piezoelectric injector (PolyPico)
Descriptor: Beta-lactamase, SULFATE ION
Authors:Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J.
Deposit date:2021-01-10
Release date:2021-07-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography.
Nat Commun, 12, 2021
7BH7
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BU of 7bh7 by Molmil
Room temperature, serial X-ray structure of the ertapenem-derived acylenzyme of CTX-M-15 (10 min soak) collected on fixed target chips at Diamond Light Source I24
Descriptor: (2~{S},3~{R},4~{R})-3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid, Beta-lactamase, CHLORIDE ION, ...
Authors:Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J.
Deposit date:2021-01-10
Release date:2021-07-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography.
Nat Commun, 12, 2021
7BH5
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BU of 7bh5 by Molmil
XFEL structure of the ertapenem-derived CTX-M-15 acylenzyme after mixing for 2 sec using a piezoelectric injector (PolyPico)
Descriptor: (2~{S},3~{R},4~{R})-3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid, Beta-lactamase, CHLORIDE ION, ...
Authors:Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J.
Deposit date:2021-01-10
Release date:2021-07-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography.
Nat Commun, 12, 2021
7BH3
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BU of 7bh3 by Molmil
XFEL structure of CTX-M-15 resting state
Descriptor: Beta-lactamase, CHLORIDE ION, SULFATE ION
Authors:Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J.
Deposit date:2021-01-10
Release date:2021-07-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography.
Nat Commun, 12, 2021
7BH6
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BU of 7bh6 by Molmil
Room temperature, serial X-ray structure of CTX-M-15 collected on fixed target chips at Diamond Light Source I24
Descriptor: Beta-lactamase, CHLORIDE ION, SODIUM ION, ...
Authors:Hinchliffe, P, Tooke, C.L, Butryn, A, Spencer, J.
Deposit date:2021-01-10
Release date:2021-07-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:An on-demand, drop-on-drop method for studying enzyme catalysis by serial crystallography.
Nat Commun, 12, 2021
7A60
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BU of 7a60 by Molmil
Crystal structure of VIM-2 with hydrolyzed faropenem (ring-open form)
Descriptor: (5~{Z})-2-[1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-5-(4-oxidanylbutylidene)-2~{H}-1,3-thiazole-4-carboxylic acid, Beta-lactamase VIM-2, FORMIC ACID, ...
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2020-08-24
Release date:2021-02-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.47 Å)
Cite:Faropenem reacts with serine and metallo-beta-lactamases to give multiple products.
Eur.J.Med.Chem., 215, 2021
7A63
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BU of 7a63 by Molmil
Crystal structure of L1 with hydrolyzed faropenem (imine, ring-closed form)
Descriptor: (2R,5S)-2-[(1S,2R)-1-carboxy-2-hydroxy-propyl]-5-[(2R)-tetrahydrofuran-2-yl]-2,5-dihydrothiazole-4-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ...
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2020-08-24
Release date:2021-02-24
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.57000113 Å)
Cite:Faropenem reacts with serine and metallo-beta-lactamases to give multiple products.
Eur.J.Med.Chem., 215, 2021
6ZYQ
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BU of 6zyq by Molmil
Structure of NDM-1 with 2-Mercaptomethyl-thiazolidine D-syn-1b
Descriptor: (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, Metallo-beta-lactamase type 2, SULFATE ION, ...
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2020-08-02
Release date:2021-01-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases.
Chem Sci, 12, 2021
6ZYP
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BU of 6zyp by Molmil
Structure of NDM-1 with 2-Mercaptomethyl-thiazolidine L-anti-1b
Descriptor: (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, Metallo-beta-lactamase type 2, SULFATE ION, ...
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2020-08-02
Release date:2021-01-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases.
Chem Sci, 12, 2021
6ZYN
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BU of 6zyn by Molmil
Structure of VIM-2 with 2-Mercaptomethyl-thiazolidine L-anti-1b
Descriptor: (2~{S},4~{R})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase VIM-2, FORMIC ACID, ...
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2020-08-02
Release date:2021-01-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.4000138 Å)
Cite:2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases.
Chem Sci, 12, 2021
6ZYS
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BU of 6zys by Molmil
Structure of IMP-1 with 2-Mercaptomethyl-thiazolidine D-syn-1b
Descriptor: (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase IMP-1, ...
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2020-08-02
Release date:2021-01-20
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.87000954 Å)
Cite:2-Mercaptomethyl-thiazolidines use conserved aromatic-S interactions to achieve broad-range inhibition of metallo-beta-lactamases.
Chem Sci, 12, 2021
7BJ9
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BU of 7bj9 by Molmil
Structure of Sfh-I with 2-Mercaptomethyl-thiazolidine L-anti-1a
Descriptor: (2~{S},4~{R})-2-ethoxycarbonyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, Beta-lactamase, GLYCEROL, ...
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2021-01-14
Release date:2021-08-25
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.21000588 Å)
Cite:2-Mercaptomethyl Thiazolidines (MMTZs) Inhibit All Metallo-beta-Lactamase Classes by Maintaining a Conserved Binding Mode.
Acs Infect Dis., 7, 2021
7BJ8
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BU of 7bj8 by Molmil
Structure of L1 with 2-Mercaptomethyl-thiazolidine D-syn-1b
Descriptor: (2~{S},4~{S})-2-ethoxycarbonyl-5,5-dimethyl-2-(sulfanylmethyl)-1,3-thiazolidine-4-carboxylic acid, Metallo-beta-lactamase L1, SULFATE ION, ...
Authors:Hinchliffe, P, Spencer, J.
Deposit date:2021-01-14
Release date:2021-09-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:2-Mercaptomethyl Thiazolidines (MMTZs) Inhibit All Metallo-beta-Lactamase Classes by Maintaining a Conserved Binding Mode.
Acs Infect Dis., 7, 2021
2FUG
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BU of 2fug by Molmil
Crystal structure of the hydrophilic domain of respiratory complex I from Thermus thermophilus
Descriptor: FE2/S2 (INORGANIC) CLUSTER, FLAVIN MONONUCLEOTIDE, IRON/SULFUR CLUSTER, ...
Authors:Sazanov, L.A, Hinchliffe, P.
Deposit date:2006-01-26
Release date:2006-02-14
Last modified:2024-10-09
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structure of the hydrophilic domain of respiratory complex I from Thermus thermophilus.
Science, 311, 2006
4U4L
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BU of 4u4l by Molmil
Crystal structure of the metallo-beta-lactamase NDM-1 in complex with a bisthiazolidine inhibitor
Descriptor: (3R,5R,7aS)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid, Beta-lactamase NDM-1, GLYCEROL, ...
Authors:Kosmopoulou, M, Hinchliffe, P, Spencer, J.
Deposit date:2014-07-23
Release date:2014-08-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of the metallo-beta-lactamase NDM-1 in complex with a bisthiazolidine inhibitor
To Be Published
7R3R
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BU of 7r3r by Molmil
Crystal structure of CTX-M-15 G238C mutant apoenzyme
Descriptor: Beta-lactamase, CHLORIDE ION, SULFATE ION
Authors:Tooke, C.L, Hinchliffe, P, Spencer, J.
Deposit date:2022-02-07
Release date:2022-05-25
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.17 Å)
Cite:Penicillanic Acid Sulfones Inactivate the Extended-Spectrum beta-Lactamase CTX-M-15 through Formation of a Serine-Lysine Cross-Link: an Alternative Mechanism of beta-Lactamase Inhibition.
Mbio, 13, 2022

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